About bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride (PubChem CID 21096373) has the molecular formula C60H66Cl2P2Zr2-2
and a molecular weight of 1102.49 g/mol. Its IUPAC name is bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride.
Molecular Properties
| Compound Name | bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride |
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| PubChem CID | 21096373 |
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| Molecular Formula | C60H66Cl2P2Zr2-2 |
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| Molecular Weight | 1102.49 g/mol |
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| Exact Mass | 1098.21 |
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| IUPAC Name | bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride |
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| SMILES | CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.[Cl-].[Cl-].[Zr+2].[Zr+2].[c-]1cccc2c1Cc1ccccc1-2.[c-]1cccc2c1Cc1ccccc1-2 |
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| InChI | InChI=1S/2C17H24P.2C13H9.2ClH.2Zr/c2*1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;;/h2*7-14H,5-6H2,1-4H3;2*1-5,7-8H,9H2;2*1H;;/q4*-1;;;2*+2/p-2 |
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| InChIKey | ZPEOALQZBXGOOL-UHFFFAOYSA-L |
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| XLogP | 10.64 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1102.49 |
| LogP ≤ 5 | 10.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride?
The IUPAC name of bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride (CID 21096373) is bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride.
What is the SMILES notation for bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride?
The canonical SMILES for bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride is CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.[Cl-].[Cl-].[Zr+2].[Zr+2].[c-]1cccc2c1Cc1ccccc1-2.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride?
The InChIKey is ZPEOALQZBXGOOL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H24P.2C13H9.2ClH.2Zr/c2*1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;;/h2*7-14H,5-6H2,1-4H3;2*1-5,7-8H,9H2;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride?
bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride has a molecular weight of 1102.49 g/mol, XLogP of 10.64, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride is sourced from PubChem (CID 21096373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).